LAMMPS (18 Feb 2013)
# 3d metal shear simulation

units		metal
boundary	s s p

atom_style	atomic
lattice		fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region		box block 0 16.0 0 10.0 0 2.828427
create_box	3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
  2 by 2 by 1 MPI processor grid

lattice		fcc 3.52 orient	x 1 0 0 orient y 0 1 1 orient z 0 -1 1 		origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms	1 box
Created 1912 atoms

pair_style	eam
pair_coeff	* * Ni_u3.eam

neighbor	0.3 bin
neigh_modify	delay 5

region		lower block INF INF INF 0.9 INF INF
region		upper block INF INF 6.1 INF INF INF
group		lower region lower
264 atoms in group lower
group		upper region upper
264 atoms in group upper
group		boundary union lower upper
528 atoms in group boundary
group		mobile subtract all boundary
1384 atoms in group mobile

set		group lower type 2
  264 settings made for type
set		group upper type 3
  264 settings made for type

# void

region		void cylinder z 8 3.535534 2.5 INF INF
delete_atoms	region void
Deleted 204 atoms, new total = 1708

# temp controllers

compute		new3d mobile temp
compute		new2d mobile temp/partial 0 1 1

# equilibrate

velocity	mobile create 300.0 5812775 temp new3d
fix		1 all nve
fix		2 boundary setforce 0.0 0.0 0.0

fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new3d

thermo		25
thermo_modify	temp new3d
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)

timestep	0.001
run		100
Memory usage per processor = 2.26802 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0          300   -7358.6159            0   -7312.8966   -9600.8353     19547.02 
      25    220.57465   -7320.4003            0   -7286.7852    832.69858     19547.02 
      50          300   -7292.1121            0   -7246.3928    7101.9213    19686.075 
      75     295.2793   -7286.9013            0   -7241.9014    5282.1114     19746.39 
     100          300   -7301.0026            0   -7255.2833   -1939.7714    19790.975 
Loop time of 0.0602936 on 4 procs for 100 steps with 1708 atoms

Pair  time (%) = 0.0524865 (87.0516)
Neigh time (%) = 0.0019173 (3.17995)
Comm  time (%) = 0.00397933 (6.59992)
Outpt time (%) = 0.000101984 (0.169145)
Other time (%) = 0.00180846 (2.99943)

Nlocal:    427 ave 437 max 419 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Nghost:    780 ave 788 max 774 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Neighs:    9859.75 ave 10248 max 9544 min
Histogram: 1 0 1 0 0 1 0 0 0 1

Total # of neighbors = 39439
Ave neighs/atom = 23.0907
Neighbor list builds = 4
Dangerous builds = 0

# shear

velocity	upper set 1.0 0 0
velocity	mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes

unfix		3
fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new2d

#dump		1 all atom 100 dump.shear.void

#dump		1 all image 100 image.*.jpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify	1 pad 4

thermo		100
thermo_modify	temp new2d
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)

reset_timestep	0
run		3000
Memory usage per processor = 2.26802 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0    299.05825   -7301.0026            0   -7270.6316   -2766.8643    19799.958 
     100    301.19116   -7308.1272            0   -7277.5397   -8905.8025    19851.046 
     200    296.34396   -7306.2167            0   -7276.1214   -9976.4707    19977.676 
     300    301.10727   -7303.6912            0   -7273.1122   -9863.5572     20024.08 
     400    303.06413    -7299.743            0   -7268.9652    -7947.839    20095.051 
     500    298.67442    -7297.287            0    -7266.955   -5764.8779    20168.374 
     600    296.13094   -7292.6877            0    -7262.614   -1786.0615     20265.23 
     700    305.86337    -7287.378            0   -7256.3159   -1049.7285     20413.77 
     800    297.25967   -7280.2104            0   -7250.0221   -1484.4549    20516.847 
     900    305.16151   -7272.5608            0     -7241.57   -808.36942     20629.22 
    1000    303.28807   -7264.3771            0   -7233.5765   -2139.5907    20763.579 
    1100    297.67659   -7258.2851            0   -7228.0544   -770.05741    20890.609 
    1200    309.60751   -7254.7626            0   -7223.3203    819.60099    20995.654 
    1300          300   -7251.8704            0   -7221.4038   -1919.6357    21121.462 
    1400          300   -7258.7732            0   -7228.3066   -5164.6854    21253.378 
    1500    304.51839   -7269.5164            0   -7238.5909   -8462.6306    21376.744 
    1600    302.30135   -7270.4656            0   -7239.7653   -10283.715    21489.117 
    1700          300   -7273.6082            0   -7243.1416   -11338.311    21616.147 
    1800    306.59272   -7269.4364            0   -7238.3003   -14218.514    21740.735 
    1900    306.24897   -7271.6064            0   -7240.5052   -19238.112    21854.329 
    2000    302.17783   -7267.1183            0   -7236.4305   -20204.467    21975.252 
    2100    308.30693   -7268.4528            0   -7237.1425    -25338.75    22097.397 
    2200    306.39487   -7266.6795            0   -7235.5635   -27066.965    22230.534 
    2300          300   -7262.1576            0    -7231.691   -24009.895    22351.457 
    2400          300   -7261.5352            0   -7231.0686   -20454.104    22478.487 
    2500    300.08812   -7260.6902            0   -7230.2146   -15315.132    22587.196 
    2600    296.32147   -7257.4049            0   -7227.3118   -13410.947    22722.776 
    2700          300   -7256.5862            0   -7226.1196   -15961.676    22830.263 
    2800    298.83111    -7256.171            0   -7225.8231   -20667.094    22960.958 
    2900    291.53879   -7248.9903            0   -7219.3829   -23968.563    23081.881 
    3000    293.96302   -7243.6435            0     -7213.79   -25021.209    23200.361 
Loop time of 1.80804 on 4 procs for 3000 steps with 1708 atoms

Pair  time (%) = 1.54183 (85.2759)
Neigh time (%) = 0.0990489 (5.47823)
Comm  time (%) = 0.115368 (6.38083)
Outpt time (%) = 0.000803173 (0.0444222)
Other time (%) = 0.0509982 (2.82062)

Nlocal:    427 ave 450 max 403 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost:    785 ave 843 max 722 min
Histogram: 1 0 1 0 0 0 0 0 1 1
Neighs:    9576.75 ave 10183 max 9094 min
Histogram: 2 0 0 0 0 0 0 1 0 1

Total # of neighbors = 38307
Ave neighs/atom = 22.428
Neighbor list builds = 215
Dangerous builds = 0
